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| CAS No.: | 76319-15-8 |
|---|---|
| Name: | Cyclopenta(c)pyran-4,7-dimethanol, 1,4a,5,6,7,7a-hexahydro-1,6-dihydro xy-, 1-isovalerate |
| Molecular Structure: | |
|
|
|
| Formula: | C15H24 O6 |
| Molecular Weight: | 300.39 |
| Synonyms: | Butanoicacid, 3-methyl-, 1,4a,5,6,7,7a-hexahydro-6-hydroxy-4,7-bis(hydroxymethyl)cyclopenta[c]pyran-1-ylester, [1S-(1a,4aa,6a,7a,7aa)]-; Patrinoside aglucone;Patrinoside aglycon; Patrinoside aglycone |
| Density: | 1.26g/cm3 |
| Boiling Point: | 476.8°C at 760 mmHg |
| Flash Point: | 173.6°C |
| Safety: | Poison by subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 96.22000 |
| LogP: | 0.41370 |
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Chemistry
Product Name: Patrinoside-aglycone (CAS NO.76319-15-8)
Molecular Formula: C15H24O6
Molecular Weight: 300.39g/mol
Mol File: 76319-15-8.mol
Boiling point: 476.8 °C at 760 mmHg
Flash Point: 173.6 °C
Density: 1.26 g/cm3
Surface Tension: 53.3 dyne/cm
Enthalpy of Vaporization: 85.36 kJ/mol
Vapour Pressure: 4.3E-11 mmHg at 25°C
XLogP3-AA: 0.5
H-Bond Donor: 3
H-Bond Acceptor: 6
Structure Descriptors of Patrinoside-aglycone (CAS NO.76319-15-8):
IUPAC Name: [(1S,4aR,6R,7R,7aR)-6-hydroxy-4,7-bis(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
Canonical SMILES: CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)CO
Isomeric SMILES: CC(C)CC(=O)O[C@H]1[C@@H]2[C@@H](C[C@H]([C@H]2CO)O)C(=CO1)CO
InChI: InChI=1S/C15H24O6/c1-8(2)3-13(19)21-15-14-10(9(5-16)7-20-15)4-12(18)11(14)6-17/h7-8,10-12,14-18H,3-6H2,1-2H3/t10-,11+,12+,14+,15-/m0/s1
InChIKey: PWJFLTCGPYRIGH-PRSHDEELSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 182mg/kg (182mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: ANTIPSYCHOTIC SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Shoyakugaku Zasshi. Journal of Pharmacognosy. Vol. 34, Pg. 200, 1980. |
| mouse | LD50 | intravenous | 143mg/kg (143mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: ANTIPSYCHOTIC SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Shoyakugaku Zasshi. Journal of Pharmacognosy. Vol. 34, Pg. 200, 1980. |
| mouse | LD50 | oral | > 500mg/kg (500mg/kg) | BEHAVIORAL: TREMOR GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Shoyakugaku Zasshi. Journal of Pharmacognosy. Vol. 34, Pg. 200, 1980. |
| mouse | LD50 | subcutaneous | 234mg/kg (234mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: ANTIPSYCHOTIC SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Shoyakugaku Zasshi. Journal of Pharmacognosy. Vol. 34, Pg. 200, 1980. |
Safety Profile
Poison by subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
Patrinoside-aglycone , its CAS NO. is 76319-15-8, the synonyms are 5-17-06-00498 (Beilstein Handbook Reference) ; BRN 1654981 ; Cyclopenta(c)pyran-4,7-dimethanol, 1,4a,5,6,7,7a-hexahydro-1,6-dihydroxy-, 1-isovalerate .